Structure of PDB 7mm1 Chain A Binding Site BS01

Receptor Information
>7mm1 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDOTA
InChIInChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyZIBMATWHOAGNTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
OpenEye OEToolkits 1.5.0C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
FormulaC10 H10 N2 O5 S
Name2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID
ChEMBLCHEMBL139393
DrugBankDB03670
ZINCZINC000001551920
PDB chain7mm1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7mm1 Native SAD phasing at room temperature.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y46 D48 K120 D181 F182 C215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y46 D48 K120 D181 F182 C215 S216 A217 I219 G220 R221
Annotation score1
Binding affinityBindingDB: IC50=500000nM,Ki=11500nM
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7mm1, PDBe:7mm1, PDBj:7mm1
PDBsum7mm1
PubMed35916223
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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